tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide

C52H72N4O16S2 — CID 159928405

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide (PubChem CID 159928405) has the molecular formula C52H72N4O16S2 and a molecular weight of 1073.29 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide
• PubChem CID: 159928405
• Molecular Formula: C52H72N4O16S2
• Molecular Weight: 1073.29 g/mol
• Exact Mass: 1072.44
• IUPAC Name: tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C1CO1.COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC2CCOC2)cc1.COc1ccc(S(=O)(=O)NOC2CCOC2)cc1
• InChI: InChI=1S/C26H36N2O8S.C15H21NO3.C11H15NO5S/c1-26(2,3)35-25(30)27-23(16-19-8-6-5-7-9-19)24(29)17-28(36-21-14-15-34-18-21)37(31,32)22-12-10-20(33-4)11-13-22;1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11;1-15-9-2-4-11(5-3-9)18(13,14)12-17-10-6-7-16-8-10/h5-13,21,23-24,29H,14-18H2,1-4H3,(H,27,30);4-8,12-13H,9-10H2,1-3H3,(H,16,17);2-5,10,12H,6-8H2,1H3/t21?,23-,24+;;/m0../s1
• InChIKey: NZIAJOULJBSITM-NTNFTKHCSA-N
• XLogP: 6.12
• TPSA: 248.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.29
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide?

The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide (CID 159928405) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide.

What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide?

The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide is CC(C)(C)OC(=O)NC(Cc1ccccc1)C1CO1.COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC2CCOC2)cc1.COc1ccc(S(=O)(=O)NOC2CCOC2)cc1.

What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide?

The InChIKey is NZIAJOULJBSITM-NTNFTKHCSA-N. The full InChI is InChI=1S/C26H36N2O8S.C15H21NO3.C11H15NO5S/c1-26(2,3)35-25(30)27-23(16-19-8-6-5-7-9-19)24(29)17-28(36-21-14-15-34-18-21)37(31,32)22-12-10-20(33-4)11-13-22;1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11;1-15-9-2-4-11(5-3-9)18(13,14)12-17-10-6-7-16-8-10/h5-13,21,23-24,29H,14-18H2,1-4H3,(H,27,30);4-8,12-13H,9-10H2,1-3H3,(H,16,17);2-5,10,12H,6-8H2,1H3/t21?,23-,24+;;/m0../s1.

What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide?

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide has a molecular weight of 1073.29 g/mol, XLogP of 6.12, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide is sourced from PubChem (CID 159928405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).